相关论文: Molecular Auger Decay Rates from Complex-Variable …
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
Two-photon decay rates in simple atoms such as hydrogenlike systems represent rather interesting fundamental problems in atomic physics. The sum of the energies of the two emitted photons has to fulfill an energy conservation condition, the…
A time-dependent approach for the kinetic energy release (KER) spectrum is developed for a fragmentation of a diatomic molecule after an electronic decay process, e.g. Auger process. It allows one to simulate the time-resolved spectra and…
A mixed quantum mechanical and Monte Carlo method for calculating Auger spectra from nanoclusters is presented. The approach, based on a cluster method, consists of two steps. Ab initio quantum mechanical calculations are first performed to…
The motion of electrons and nuclei in photochemical events often involve conical intersections, degeneracies between electronic states. They serve as funnels for nuclear relaxation - on the femtosecond scale - in processes where the…
Ordered atomic arrays with subwavelength lattice spacing emit light collectively. For fully inverted atomic arrays, this results in an initial burst of radiation and a fast build up of coherences between the atoms at initial times. Based on…
We present detailed theoretical and experimental studies of Auger recombination in narrow-gap mercury cadmium telluride quantum wells (HgCdTe QWs). We calculate the Auger recombination probabilities as functions of non-equilibrium carrier…
Background : Several recent experiments report significant low-energy isoscalar monopole strength, below the giant resonance, in various nuclei. In light $\alpha$-conjugate nuclei, these low-energy resonances were recently interpreted as…
We investigate the formation of multiple-core-hole states of molecular nitrogen interacting with a free-electron laser pulse. We obtain bound and continuum molecular orbitals in the single-center expansion scheme and use these orbitals to…
The most important law of radioactivity is that of the exponential decay. In the realm of quantum mechanics, however, this decay law is neither rigorous nor fundamental. The deviations from the exponential decay have been observed…
The possibility of performing quantum chemical calculations using quantum computers has attracted much interest. In this regard, variational quantum deflation (VQD) is a quantum-classical hybrid algorithm for the calculation of excited…
Unimolecular evaporation in rotating, non-spherical atomic clusters is investigated using Phase Space Theory in its orbiting transition state version. The distributions of the total kinetic energy release epsilon_tr and the rotational…
We study transient charges formed in methane clusters following ionization by intense near-infrared laser pulses. Cluster ionization by 400 fs ($I=1 \times 10^{14}$ W/cm$^2$) pulses is highly efficient, resulting in the observation of a…
Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long lasting…
Secondary electron cascades can induce significant ionisation in condensed matter due to electron-atom collisions. This is of interest in the context of diffraction and imaging using X-rays, where radiation damage is the main limiting…
[Background] Despite the importance of light-ion fusion in nucleosynthesis, a limited amount of data exists regarding the de-excitation following fusion for such systems. [Purpose] To explore the characteristics of alpha emission associated…
Ionic liquid ion sources are a promising technology that can be used for many applications from space propulsion to focused ion beam microetching. Ionic liquid ion sources produce ion beams by extracting single ions and metastable solvated…
A systematic study of the decay rates of antiprotonic helium (\pbhef and \pbhet) at CERN AD (Antiproton Decelerator) has been made by a laser spectroscopic method. The decay rates of some of its short-lived states, namely those for which…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…